(2-fluoro-4-methylphenyl)-[2-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl]methanone

C19H23FN4O2 — CID 162635150

IUPAC(2-fluoro-4-methylphenyl)-[2-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl]methanone
SMILESCc1ccc(C(=O)N2CCc3nc(C4CCOCC4)nn3CC2)c(F)c1
InChIInChI=1S/C19H23FN4O2/c1-13-2-3-15(16(20)12-13)19(25)23-7-4-17-21-18(22-24(17)9-8-23)14-5-10-26-11-6-14/h2-3,12,14H,4-11H2,1H3
InChIKeyIZAXALPRZUOLBI-UHFFFAOYSA-N
MW358.42 g/mol
LogP2.32
Rot. Bonds2

About (2-fluoro-4-methylphenyl)-[2-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl]methanone

(2-fluoro-4-methylphenyl)-[2-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl]methanone (PubChem CID 162635150) has the molecular formula C19H23FN4O2 and a molecular weight of 358.42 g/mol. Its IUPAC name is (2-fluoro-4-methylphenyl)-[2-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl]methanone.

Molecular Properties

Compound Name(2-fluoro-4-methylphenyl)-[2-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl]methanone
PubChem CID162635150
Molecular FormulaC19H23FN4O2
Molecular Weight358.42 g/mol
Exact Mass358.18
IUPAC Name(2-fluoro-4-methylphenyl)-[2-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl]methanone
SMILESCc1ccc(C(=O)N2CCc3nc(C4CCOCC4)nn3CC2)c(F)c1
InChIInChI=1S/C19H23FN4O2/c1-13-2-3-15(16(20)12-13)19(25)23-7-4-17-21-18(22-24(17)9-8-23)14-5-10-26-11-6-14/h2-3,12,14H,4-11H2,1H3
InChIKeyIZAXALPRZUOLBI-UHFFFAOYSA-N
XLogP2.32
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2-fluoro-4-methylphenyl)-[2-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl]methanone with MolForge

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Related Compounds

1,3-dihydro-2-benzofuran-4-yl-[2-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl]methanone
CID 162625597
(3,5-dimethyl-1,2-oxazol-4-yl)-[2-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl]methanone
CID 162638558
(2-amino-6-propan-2-ylpyrimidin-4-yl)-[2-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl]methanone
CID 163316633
1-[2-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl]-3-phenylprop-2-en-1-one
CID 171156687
2-(2-cyclopropyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine-7-carbonyl)-6-methylpyran-4-one
CID 163315017
ethane;(2-fluoro-5-methylphenyl)-morpholin-4-ylmethanone
CID 145081702
2-[methyl(pyridin-4-ylmethyl)amino]-1-[2-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl]ethanone
CID 162626739
methyl 4-(2-fluoro-4-methylbenzoyl)piperazine-1-carboxylate
CID 79777957
(4-ethylpiperazin-1-yl)-(2-fluoro-4-methylphenyl)methanone
CID 70215264
(2-fluoro-5-methylphenyl)-(4-methylpiperidin-1-yl)methanone
CID 62510549
(4-bromophenyl)-[4-(2-fluoro-4-methylbenzoyl)piperazin-1-yl]methanone
CID 154840193
(2-fluoro-4-methylphenyl)-[4-[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]piperazin-1-yl]methanone
CID 95708503

Frequently Asked Questions

What is the IUPAC name of (2-fluoro-4-methylphenyl)-[2-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl]methanone?
The IUPAC name of (2-fluoro-4-methylphenyl)-[2-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl]methanone (CID 162635150) is (2-fluoro-4-methylphenyl)-[2-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl]methanone.
What is the SMILES notation for (2-fluoro-4-methylphenyl)-[2-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl]methanone?
The canonical SMILES for (2-fluoro-4-methylphenyl)-[2-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl]methanone is Cc1ccc(C(=O)N2CCc3nc(C4CCOCC4)nn3CC2)c(F)c1.
What is the InChIKey of (2-fluoro-4-methylphenyl)-[2-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl]methanone?
The InChIKey is IZAXALPRZUOLBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN4O2/c1-13-2-3-15(16(20)12-13)19(25)23-7-4-17-21-18(22-24(17)9-8-23)14-5-10-26-11-6-14/h2-3,12,14H,4-11H2,1H3.
What are the key properties of (2-fluoro-4-methylphenyl)-[2-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl]methanone?
(2-fluoro-4-methylphenyl)-[2-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl]methanone has a molecular weight of 358.42 g/mol, XLogP of 2.32, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluoro-4-methylphenyl)-[2-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl]methanone is sourced from PubChem (CID 162635150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).